2-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5-sulfamoylbenzamide

• ChemBase编号: 354415
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(C)C)CC#Cc2ccccc2)c(cc1)C)N
• Canonical SMILES: CC(CN(C(=O)c1cc(ccc1C)S(=O)(=O)N)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H24N2O3S/c1-16(2)15-23(13-7-10-18-8-5-4-6-9-18)21(24)20-14-19(27(22,25)26)12-11-17(20)3/h4-6,8-9,11-12,14,16H,13,15H2,1-3H3,(H2,22,25,26)
• InChIKey: XIRKFMZLWQNXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-isobutyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.187767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8333027
• LogD (pH = 7.4): 3.832684
• Log P: 3.8333106
• 摩尔折射率: 106.1176 cm^3
• 极化性: 41.574097 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7